N-[(2-methoxyphenyl)methyl]-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carboxamide

• ChemBase编号: 321656
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C26H32N4O2/c1-17(2)20-9-10-23-22(15-20)18(3)28-26(29-23)30-13-11-19(12-14-30)25(31)27-16-21-7-5-6-8-24(21)32-4/h5-10,15,17,19H,11-14,16H2,1-4H3,(H,27,31)
• InChIKey: HYUICJXJUZULIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(6-isopropyl-4-methylquinazolin-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-(6-isopropyl-4-methyl-2-quinazolinyl)-N-(2-methoxybenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.242704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5939016
• LogD (pH = 7.4): 4.6442356
• Log P: 4.6449175
• 摩尔折射率: 128.134 cm^3
• 极化性: 49.89003 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -7.12
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4